# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1
_database_code_depnum_ccdc_archive 'CCDC 2040985'
loop_
_audit_author_name
_audit_author_address
'Qiu Weidong'
;South China University of technology
China
;
_audit_update_record             
;
2020-12-03 deposited with the CCDC.	2020-12-15 downloaded from the CCDC.
;
_audit_creation_date             2020-12-02
_audit_creation_method           
;
Olex2 1.3
(compiled Nov 21 2019 18:26:39 for OlexSys, GUI svn.r6003)
;
_chemical_formula_moiety         '2(C18 H11 F3 N2 S)'
_chemical_formula_sum            'C36 H22 F6 N4 S2'
_chemical_formula_weight         688.725
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.0030380000826
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
C 0.01920 0.00962 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.215599998832
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
F 0.07537 0.05506 3.53920 2.64120 1.51700 1.02430 10.28250 4.29440 0.26150
26.14760 0.277599990368
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
S 0.33537 0.55136 6.90530 5.20340 1.43790 1.58630 1.46790 22.21510 0.25360
56.17200 0.866900026798
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
N 0.03256 0.01839 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.5290002823
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,-y,-z

_symmetry_Int_Tables_number      2
_cell_length_a                   8.2626(3)
_cell_length_b                   11.0067(3)
_cell_length_c                   16.8793(5)
_cell_angle_alpha                82.793(3)
_cell_angle_beta                 83.130(3)
_cell_angle_gamma                77.335(3)
_cell_volume                     1479.15(8)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9381
_cell_measurement_temperature    149.99(10)
_cell_measurement_theta_max      73.4530
_cell_measurement_theta_min      4.1830
_exptl_absorpt_coefficient_mu    2.281
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.85383
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.28b (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_density_diffrn    1.546
_exptl_crystal_description       block
_exptl_crystal_F_000             707.816
_diffrn_reflns_av_R_equivalents  0.0185
_diffrn_reflns_av_unetI/netI     0.0212
_diffrn_reflns_Laue_measured_fraction_full 0.9831
_diffrn_reflns_Laue_measured_fraction_max 0.9476
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            15714
_diffrn_reflns_point_group_measured_fraction_full 0.9831
_diffrn_reflns_point_group_measured_fraction_max 0.9476
_diffrn_reflns_theta_full        67.6840
_diffrn_reflns_theta_max         73.99
_diffrn_reflns_theta_min         2.65
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      149.99(10)
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 0.9831
_diffrn_measured_fraction_theta_max 0.9476
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω      8.00  62.00   0.50    0.50    --    0.00  56.00-147.00  108
  2  ω    -44.00   5.00   0.50    0.50    --    0.00 -56.00  70.00   98
  3  ω     18.00  43.00   0.50    0.50    --    5.00  56.00-147.00   50
  4  ω    -57.00 -32.00   0.50    0.50    --    5.00 -56.00  70.00   50
  5  ω   -186.00 -96.00   0.50    0.50    --  -98.80 -56.00  70.00  180
  6  ω   -112.00 -47.00   0.50    0.50    --  -98.80  56.00-147.00  130
  7  ω    -19.00   6.00   0.50    0.50    --    0.00 -72.00-180.00   50
  8  ω    -83.00   9.00   0.50    0.50    --    0.00 -19.00-120.00  184
  9  ω     -8.00  78.00   0.50    0.50    --    5.00  72.00   0.00  172
 10  ω   -112.00 -10.00   0.50    0.50    --  -98.80  19.00  30.00  204
 11  ω   -112.00 -10.00   0.50    0.50    --  -98.80  72.00  30.00  204
 12  ω   -184.00 -86.00   0.50    0.50    --  -98.80 -19.00 150.00  196
 13  ω    -62.00 -10.00   0.50    0.50    --  -98.80  72.00 -90.00  104
 14  ω   -112.00 -79.00   0.50    0.50    --  -98.80  72.00  60.00   66
 15  ω   -112.00 -36.00   0.50    0.50    --  -98.80  72.00-180.00  152
 16  ω   -102.00 -11.00   0.50    0.50    --  -98.80  72.00-120.00  182
 17  ω    -82.00 -45.00   0.50    0.50    --  -98.80  57.00 120.00   74
 18  ω    -34.00  -9.00   0.50    0.50    --  -98.80  57.00 120.00   50
 19  ω   -126.00-100.00   0.50    0.50    --  -98.80 -19.00 -90.00   52
 20  ω   -101.00 -61.00   0.50    0.50    --  -98.80  72.00 -30.00   80
 21  ω   -184.00-148.00   0.50    0.50    --  -98.80 -19.00 -90.00   72
 22  ω   -174.00 -87.00   0.50    0.50    --  -98.80 -72.00  90.00  174
 23  ω   -109.00 -84.00   0.50    0.50    --  -98.80  72.00 -90.00   50
 24  ω    -48.00  -9.00   0.50    0.50    --  -98.80  57.00  30.00   78
 25  ω   -135.00-102.00   0.50    0.50    --  -98.80 -19.00-180.00   66
 26  ω   -107.00 -75.00   0.50    0.50    --  -98.80  72.00 -60.00   64
 27  ω    -67.00 -41.00   0.50    0.50    --  -98.80  72.00 -60.00   52
 28  ω   -113.00 -62.00   0.50    0.50    --  -98.80  72.00 150.00  102
 29  ω    -35.00  -9.00   0.50    0.50    --  -98.80  72.00 150.00   52
 30  ω   -108.00 -66.00   0.50    0.50    --  -98.80  72.00  90.00   84
 31  ω    -37.00 -10.00   0.50    0.50    --  -98.80  72.00  90.00   54
 32  ω    -99.00 -73.00   0.50    0.50    --  -98.80  57.00  30.00   52
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RCD3): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.1345372000
_diffrn_orient_matrix_UB_12      -0.0858999000
_diffrn_orient_matrix_UB_13      0.0488851000
_diffrn_orient_matrix_UB_21      0.1278971000
_diffrn_orient_matrix_UB_22      0.0781804000
_diffrn_orient_matrix_UB_23      -0.0384748000
_diffrn_orient_matrix_UB_31      -0.0489364000
_diffrn_orient_matrix_UB_32      0.0854813000
_diffrn_orient_matrix_UB_33      0.0683417000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Cu) X-ray Source'
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              10
_reflns_limit_h_min              -10
_reflns_limit_k_max              13
_reflns_limit_k_min              -13
_reflns_limit_l_max              20
_reflns_limit_l_min              0
_reflns_number_gt                5312
_reflns_number_total             5699
_reflns_odcompleteness_completeness 98.35
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_threshold_expression     I>=2u(I)
_computing_cell_refinement       'CrysAlisPro 1.171.39.28b (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.28b (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.28b (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.3 (Bourhis et al., 2015)'
_computing_structure_solution    'olex2.solve 1.3 (Bourhis et al., 2015)'
_refine_diff_density_max         0.2205
_refine_diff_density_min         -0.2766
_refine_diff_density_rms         0.0465
_refine_ls_d_res_high            0.8020
_refine_ls_d_res_low             16.6699
_refine_ls_goodness_of_fit_ref   1.0425
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    44
_refine_ls_number_parameters     433
_refine_ls_number_reflns         5699
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0327
_refine_ls_R_factor_gt           0.0308
_refine_ls_restrained_S_all      1.0425
_refine_ls_shift/su_max          0.0025
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0389P)²+0.7255P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0816
_refine_ls_wR_factor_ref         0.0829
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C1a(H1a), C1j(H1j), C1i(H1i), C18(H18), C15(H15), C1b(H1b), C1f(H1f),
 C1d(H1d), C1p(H1p), C1q(H1q), C1c(H1c), C12(H12), C14(H14), C10(H10), C1l(H1l),
  C1m(H1m), C1n(H1n), C2(H2), C7(H7), C1k(H1k), C6(H6), C1e(H1e)
;
_atom_sites_solution_primary     iterative
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_refinement_flags_posn
S1 S 0.45979(5) 0.06459(3) 0.10028(2) 0.02714(10) Uani 1.000000 .
S2 S 0.31353(5) -0.39545(3) 0.06969(2) 0.02819(10) Uani 1.000000 .
F2 F 0.17716(12) -0.65405(9) 0.56674(5) 0.0352(2) Uani 1.000000 .
F1 F -0.23936(11) -0.07667(9) 0.50895(5) 0.0338(2) Uani 1.000000 .
F3 F -0.35786(11) -0.02885(9) 0.39971(6) 0.0354(2) Uani 1.000000 .
F4 F -0.34123(12) 0.11657(9) 0.47001(6) 0.0374(2) Uani 1.000000 .
F5 F 0.42693(12) -0.65550(10) 0.51513(6) 0.0444(3) Uani 1.000000 .
F6 F 0.28499(15) -0.49363(9) 0.56790(6) 0.0432(3) Uani 1.000000 .
N1 N 0.36729(15) 0.02108(10) 0.27485(7) 0.0219(2) Uani 1.000000 .
N2 N 0.07603(15) -0.41539(10) 0.21434(7) 0.0217(2) Uani 1.000000 .
N N 0.17882(15) -0.08624(11) 0.35048(7) 0.0233(3) Uani 1.000000 .
C2 C -0.06058(18) 0.13389(13) 0.36195(9) 0.0237(3) Uani 1.000000 .
N3 N 0.08679(15) -0.56045(11) 0.32846(7) 0.0219(2) Uani 1.000000 .
C4 C 0.21193(17) -0.52990(13) 0.44370(8) 0.0221(3) Uani 1.000000 .
C5 C 0.21086(17) 0.02359(12) 0.31629(8) 0.0197(3) Uani 1.000000 .
C6 C 0.24276(17) -0.41531(13) 0.40601(9) 0.0231(3) Uani 1.000000 .
C7 C 0.09199(18) 0.13650(13) 0.32011(9) 0.0227(3) Uani 1.000000 .
C8 C 0.07605(17) -0.50569(12) 0.16032(8) 0.0208(3) Uani 1.000000 .
C9 C 0.11886(16) -0.45141(12) 0.29270(8) 0.0192(3) Uani 1.000000 .
C10 C 0.0865(2) -0.67834(14) 0.05165(10) 0.0297(3) Uani 1.000000 .
C11 C 0.46304(17) -0.08894(12) 0.24201(8) 0.0203(3) Uani 1.000000 .
C12 C -0.03727(19) -0.18965(13) 0.21248(9) 0.0259(3) Uani 1.000000 .
C13 C 0.17532(18) -0.26710(13) 0.10998(9) 0.0248(3) Uani 1.000000 .
C C -0.25676(18) 0.00852(13) 0.44413(9) 0.0252(3) Uani 1.000000 .
C14 C 0.1873(2) -0.59125(14) 0.03553(9) 0.0283(3) Uani 1.000000 .
C15 C 0.60002(18) -0.18590(14) 0.12454(9) 0.0258(3) Uani 1.000000 .
C16 C 0.42747(17) 0.13410(12) 0.25186(9) 0.0207(3) Uani 1.000000 .
C17 C 0.47604(17) 0.16492(13) 0.17119(9) 0.0229(3) Uani 1.000000 .
C18 C 0.44312(17) 0.21018(13) 0.30862(9) 0.0233(3) Uani 1.000000 .
C19 C -0.09353(17) 0.01991(13) 0.39926(8) 0.0222(3) Uani 1.000000 .
C1a C 0.53584(19) 0.27429(14) 0.14779(9) 0.0276(3) Uani 1.000000 .
C1b C 0.63973(18) -0.29918(14) 0.17135(9) 0.0264(3) Uani 1.000000 .
C1c C -0.0399(2) -0.06796(14) 0.17752(10) 0.0317(3) Uani 1.000000 .
C1d C 0.51152(17) -0.20141(13) 0.28911(9) 0.0224(3) Uani 1.000000 .
C1e C 0.19577(17) -0.37539(12) 0.33046(9) 0.0218(3) Uani 1.000000 .
C1f C 0.59719(18) -0.30676(13) 0.25342(9) 0.0247(3) Uani 1.000000 .
C1g C 0.18249(18) -0.50508(13) 0.08971(9) 0.0231(3) Uani 1.000000 .
C1h C 0.07189(18) -0.28915(12) 0.17933(9) 0.0218(3) Uani 1.000000 .
C1i C 0.49993(18) 0.32012(13) 0.28483(10) 0.0267(3) Uani 1.000000 .
C1j C 0.54459(19) 0.35238(13) 0.20440(10) 0.0289(3) Uani 1.000000 .
C1k C 0.13392(18) -0.59742(13) 0.40224(9) 0.0229(3) Uani 1.000000 .
C1l C -0.02166(19) -0.67768(13) 0.12107(10) 0.0282(3) Uani 1.000000 .
C1m C -0.02859(18) -0.59117(13) 0.17491(9) 0.0239(3) Uani 1.000000 .
C1n C 0.02976(18) -0.08627(13) 0.39059(9) 0.0237(3) Uani 1.000000 .
C1o C 0.51165(17) -0.08042(13) 0.15967(8) 0.0221(3) Uani 1.000000 .
C1p C 0.1693(2) -0.14511(15) 0.07391(10) 0.0324(3) Uani 1.000000 .
C1q C 0.0629(2) -0.04622(15) 0.10850(11) 0.0357(4) Uani 1.000000 .
C1 C 0.27347(19) -0.58257(14) 0.52274(9) 0.0264(3) Uani 1.000000 .
H1a H 0.56979(19) 0.29462(14) 0.09413(9) 0.0331(4) Uiso 1.000000 R
H1j H 0.58056(19) 0.42687(13) 0.18851(10) 0.0346(4) Uiso 1.000000 R
H1i H 0.50803(18) 0.37217(13) 0.32289(10) 0.0321(4) Uiso 1.000000 R
H18 H 0.41559(17) 0.18768(13) 0.36271(9) 0.0279(3) Uiso 1.000000 R
H15 H 0.63247(18) -0.18053(14) 0.06973(9) 0.0310(4) Uiso 1.000000 R
H1b H 0.69522(18) -0.37044(14) 0.14751(9) 0.0317(4) Uiso 1.000000 R
H1f H 0.62614(18) -0.38265(13) 0.28466(9) 0.0296(4) Uiso 1.000000 R
H1d H 0.48646(17) -0.20589(13) 0.34446(9) 0.0269(3) Uiso 1.000000 R
H1p H 0.2363(2) -0.13039(15) 0.02689(10) 0.0389(4) Uiso 1.000000 R
H1q H 0.0605(2) 0.03530(15) 0.08528(11) 0.0428(5) Uiso 1.000000 R
H1c H -0.1108(2) -0.00105(14) 0.20055(10) 0.0381(4) Uiso 1.000000 R
H12 H -0.10855(19) -0.20430(13) 0.25797(9) 0.0311(4) Uiso 1.000000 R
H14 H 0.2582(2) -0.59041(14) -0.01158(9) 0.0340(4) Uiso 1.000000 R
H10 H 0.0914(2) -0.73720(14) 0.01595(10) 0.0357(4) Uiso 1.000000 R
H1l H -0.09005(19) -0.73573(13) 0.13156(10) 0.0338(4) Uiso 1.000000 R
H1m H -0.10311(18) -0.59012(13) 0.22083(9) 0.0287(3) Uiso 1.000000 R
H1n H 0.00728(18) -0.16253(13) 0.41422(9) 0.0285(4) Uiso 1.000000 R
H2 H -0.14117(18) 0.20720(13) 0.36542(9) 0.0285(3) Uiso 1.000000 R
H7 H 0.11631(18) 0.21133(13) 0.29482(9) 0.0273(3) Uiso 1.000000 R
H1k H 0.11282(18) -0.67338(13) 0.42720(9) 0.0275(3) Uiso 1.000000 R
H6 H 0.29460(17) -0.36686(13) 0.43204(9) 0.0277(3) Uiso 1.000000 R
H1e H 0.21442(17) -0.29929(12) 0.30457(9) 0.0261(3) Uiso 1.000000 R


loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S1 C17 1.7622(15) . ?
S1 C1o 1.7713(14) . ?
S2 C13 1.7636(16) . ?
S2 C1g 1.7680(14) . ?
F2 C1 1.3380(17) . ?
F1 C 1.3484(17) . ?
F3 C 1.3443(17) . ?
F4 C 1.3363(17) . ?
F5 C1 1.3451(18) . ?
F6 C1 1.3394(18) . ?
N1 C5 1.3905(18) . ?
N1 C11 1.4293(17) . ?
N1 C16 1.4315(17) . ?
N2 C8 1.4306(18) . ?
N2 C9 1.3967(18) . ?
N2 C1h 1.4349(17) . ?
N C5 1.3391(17) . ?
N C1n 1.3326(18) . ?
C2 C7 1.374(2) . ?
C2 C19 1.3983(19) . ?
C2 H2 0.9300 . ?
N3 C9 1.3395(17) . ?
N3 C1k 1.3370(19) . ?
C4 C6 1.4004(19) . ?
C4 C1k 1.381(2) . ?
C4 C1 1.488(2) . ?
C5 C7 1.4081(19) . ?
C6 C1e 1.369(2) . ?
C6 H6 0.9300 . ?
C7 H7 0.9300 . ?
C8 C1g 1.394(2) . ?
C8 C1m 1.3932(19) . ?
C9 C1e 1.4051(19) . ?
C10 C14 1.384(2) . ?
C10 C1l 1.386(2) . ?
C10 H10 0.9300 . ?
C11 C1d 1.3917(19) . ?
C11 C1o 1.397(2) . ?
C12 C1c 1.391(2) . ?
C12 C1h 1.388(2) . ?
C12 H12 0.9300 . ?
C13 C1h 1.393(2) . ?
C13 C1p 1.396(2) . ?
C C19 1.488(2) . ?
C14 C1g 1.389(2) . ?
C14 H14 0.9300 . ?
C15 C1b 1.386(2) . ?
C15 C1o 1.389(2) . ?
C15 H15 0.9300 . ?
C16 C17 1.394(2) . ?
C16 C18 1.384(2) . ?
C17 C1a 1.3943(19) . ?
C18 C1i 1.3885(19) . ?
C18 H18 0.9300 . ?
C19 C1n 1.382(2) . ?
C1a C1j 1.381(2) . ?
C1a H1a 0.9300 . ?
C1b C1f 1.385(2) . ?
C1b H1b 0.9300 . ?
C1c C1q 1.385(3) . ?
C1c H1c 0.9300 . ?
C1d C1f 1.386(2) . ?
C1d H1d 0.9300 . ?
C1e H1e 0.9300 . ?
C1f H1f 0.9300 . ?
C1i C1j 1.386(2) . ?
C1i H1i 0.9300 . ?
C1j H1j 0.9300 . ?
C1k H1k 0.9300 . ?
C1l C1m 1.384(2) . ?
C1l H1l 0.9300 . ?
C1m H1m 0.9300 . ?
C1n H1n 0.9300 . ?
C1p C1q 1.384(2) . ?
C1p H1p 0.9300 . ?
C1q H1q 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1o S1 C17 98.70(7) . . ?
C1g S2 C13 98.28(7) . . ?
C11 N1 C5 121.96(11) . . ?
C16 N1 C5 120.82(11) . . ?
C16 N1 C11 116.45(11) . . ?
C9 N2 C8 121.60(11) . . ?
C1h N2 C8 116.51(11) . . ?
C1h N2 C9 120.07(11) . . ?
C1n N C5 117.88(12) . . ?
C19 C2 C7 119.34(13) . . ?
H2 C2 C7 120.33(8) . . ?
H2 C2 C19 120.33(8) . . ?
C1k N3 C9 117.55(12) . . ?
C1k C4 C6 117.73(13) . . ?
C1 C4 C6 121.31(13) . . ?
C1 C4 C1k 120.76(13) . . ?
N C5 N1 116.75(12) . . ?
C7 C5 N1 120.98(12) . . ?
C7 C5 N 122.26(13) . . ?
C1e C6 C4 119.29(13) . . ?
H6 C6 C4 120.36(8) . . ?
H6 C6 C1e 120.36(8) . . ?
C5 C7 C2 118.67(13) . . ?
H7 C7 C2 120.67(8) . . ?
H7 C7 C5 120.67(8) . . ?
C1g C8 N2 118.13(12) . . ?
C1m C8 N2 122.47(13) . . ?
C1m C8 C1g 119.38(13) . . ?
N3 C9 N2 117.53(12) . . ?
C1e C9 N2 119.97(12) . . ?
C1e C9 N3 122.48(13) . . ?
C1l C10 C14 119.89(14) . . ?
H10 C10 C14 120.06(9) . . ?
H10 C10 C1l 120.06(9) . . ?
C1d C11 N1 122.48(12) . . ?
C1o C11 N1 117.78(12) . . ?
C1o C11 C1d 119.72(13) . . ?
C1h C12 C1c 119.87(14) . . ?
H12 C12 C1c 120.07(10) . . ?
H12 C12 C1h 120.07(8) . . ?
C1h C13 S2 118.78(11) . . ?
C1p C13 S2 121.17(12) . . ?
C1p C13 C1h 120.05(14) . . ?
F3 C F1 105.57(11) . . ?
F4 C F1 107.06(12) . . ?
F4 C F3 106.30(12) . . ?
C19 C F1 112.13(12) . . ?
C19 C F3 112.73(12) . . ?
C19 C F4 112.57(12) . . ?
C1g C14 C10 120.03(14) . . ?
H14 C14 C10 119.99(9) . . ?
H14 C14 C1g 119.99(9) . . ?
C1o C15 C1b 119.85(14) . . ?
H15 C15 C1b 120.07(9) . . ?
H15 C15 C1o 120.07(8) . . ?
C17 C16 N1 119.01(12) . . ?
C18 C16 N1 121.01(12) . . ?
C18 C16 C17 119.94(12) . . ?
C16 C17 S1 119.14(10) . . ?
C1a C17 S1 121.08(11) . . ?
C1a C17 C16 119.78(14) . . ?
C1i C18 C16 120.00(14) . . ?
H18 C18 C16 120.00(8) . . ?
H18 C18 C1i 120.00(9) . . ?
C C19 C2 122.71(13) . . ?
C1n C19 C2 117.70(13) . . ?
C1n C19 C 119.53(12) . . ?
C1j C1a C17 119.91(14) . . ?
H1a C1a C17 120.05(9) . . ?
H1a C1a C1j 120.05(8) . . ?
C1f C1b C15 120.35(13) . . ?
H1b C1b C15 119.83(9) . . ?
H1b C1b C1f 119.83(8) . . ?
C1q C1c C12 120.15(15) . . ?
H1c C1c C12 119.93(10) . . ?
H1c C1c C1q 119.93(9) . . ?
C1f C1d C11 119.93(13) . . ?
H1d C1d C11 120.03(8) . . ?
H1d C1d C1f 120.03(8) . . ?
C9 C1e C6 118.82(12) . . ?
H1e C1e C6 120.59(8) . . ?
H1e C1e C9 120.59(8) . . ?
C1d C1f C1b 120.10(13) . . ?
H1f C1f C1b 119.95(8) . . ?
H1f C1f C1d 119.95(8) . . ?
C8 C1g S2 119.85(11) . . ?
C14 C1g S2 119.93(11) . . ?
C14 C1g C8 120.22(13) . . ?
C12 C1h N2 120.71(13) . . ?
C13 C1h N2 119.38(13) . . ?
C13 C1h C12 119.88(13) . . ?
C1j C1i C18 120.07(14) . . ?
H1i C1i C18 119.96(9) . . ?
H1i C1i C1j 119.96(8) . . ?
C1i C1j C1a 120.22(13) . . ?
H1j C1j C1a 119.89(8) . . ?
H1j C1j C1i 119.89(8) . . ?
C4 C1k N3 124.11(13) . . ?
H1k C1k N3 117.95(8) . . ?
H1k C1k C4 117.95(8) . . ?
C1m C1l C10 120.43(14) . . ?
H1l C1l C10 119.78(9) . . ?
H1l C1l C1m 119.78(9) . . ?
C1l C1m C8 120.01(14) . . ?
H1m C1m C8 119.99(9) . . ?
H1m C1m C1l 119.99(9) . . ?
C19 C1n N 124.12(13) . . ?
H1n C1n N 117.94(8) . . ?
H1n C1n C19 117.94(8) . . ?
C11 C1o S1 119.95(11) . . ?
C15 C1o S1 120.17(11) . . ?
C15 C1o C11 119.88(13) . . ?
C1q C1p C13 119.64(15) . . ?
H1p C1p C13 120.18(10) . . ?
H1p C1p C1q 120.18(9) . . ?
C1p C1q C1c 120.37(14) . . ?
H1q C1q C1c 119.82(9) . . ?
H1q C1q C1p 119.82(9) . . ?
F5 C1 F2 105.76(12) . . ?
F6 C1 F2 106.71(12) . . ?
F6 C1 F5 105.65(13) . . ?
C4 C1 F2 113.32(12) . . ?
C4 C1 F5 112.24(12) . . ?
C4 C1 F6 112.57(12) . . ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.394
_oxdiff_exptl_absorpt_empirical_full_min 0.648
_chemical_name_systematic        
'10-(5-(trifluoromethyl) pyridin-2-yl)-10H-phenothiazine'
_chemical_name_common            PyCF3-PTZ
_exptl_crystal_colour            colourless
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: DCM'
_exptl_crystal_preparation       Luminescent
